(2Z)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,3-benzoxazin-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide

C26H27F3N4O4 — CID 45100663

About (2Z)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,3-benzoxazin-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide

(2Z)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,3-benzoxazin-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide (PubChem CID 45100663) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is (2Z)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,3-benzoxazin-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,3-benzoxazin-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide
• PubChem CID: 45100663
• Molecular Formula: C26H27F3N4O4
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.20
• IUPAC Name: (2Z)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,3-benzoxazin-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide
• SMILES: CC1(C)N/C(=C\C(=O)Nc2ccc3c(c2)NC(=O)C(N2CCOCC2)C3)c2ccc(C(F)(F)F)cc2O1
• InChI: InChI=1S/C26H27F3N4O4/c1-25(2)32-20(18-6-4-16(26(27,28)29)12-22(18)37-25)14-23(34)30-17-5-3-15-11-21(24(35)31-19(15)13-17)33-7-9-36-10-8-33/h3-6,12-14,21,32H,7-11H2,1-2H3,(H,30,34)(H,31,35)/b20-14-
• InChIKey: SJWDPQICJRSEPA-ZHZULCJRSA-N
• XLogP: 3.60
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,3-benzoxazin-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide?

The IUPAC name of (2Z)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,3-benzoxazin-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide (CID 45100663) is (2Z)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,3-benzoxazin-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide.

What is the SMILES notation for (2Z)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,3-benzoxazin-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide?

The canonical SMILES for (2Z)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,3-benzoxazin-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide is CC1(C)N/C(=C\C(=O)Nc2ccc3c(c2)NC(=O)C(N2CCOCC2)C3)c2ccc(C(F)(F)F)cc2O1.

What is the InChIKey of (2Z)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,3-benzoxazin-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide?

The InChIKey is SJWDPQICJRSEPA-ZHZULCJRSA-N. The full InChI is InChI=1S/C26H27F3N4O4/c1-25(2)32-20(18-6-4-16(26(27,28)29)12-22(18)37-25)14-23(34)30-17-5-3-15-11-21(24(35)31-19(15)13-17)33-7-9-36-10-8-33/h3-6,12-14,21,32H,7-11H2,1-2H3,(H,30,34)(H,31,35)/b20-14-.

What are the key properties of (2Z)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,3-benzoxazin-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide?

(2Z)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,3-benzoxazin-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide has a molecular weight of 516.52 g/mol, XLogP of 3.60, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,3-benzoxazin-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide is sourced from PubChem (CID 45100663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).